[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate

C23H11BrClF3O4 — CID 95398549

IUPAC[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate
SMILESO=C(Oc1ccc2c(=O)c(-c3ccc(Br)cc3)c(C(F)(F)F)oc2c1)c1cccc(Cl)c1
InChIInChI=1S/C23H11BrClF3O4/c24-14-6-4-12(5-7-14)19-20(29)17-9-8-16(11-18(17)32-21(19)23(26,27)28)31-22(30)13-2-1-3-15(25)10-13/h1-11H
InChIKeyCQLIOAVVXBKVEU-UHFFFAOYSA-N
MW523.69 g/mol
LogP7.11
Rot. Bonds3

About [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate

[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate (PubChem CID 95398549) has the molecular formula C23H11BrClF3O4 and a molecular weight of 523.69 g/mol. Its IUPAC name is [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate
PubChem CID95398549
Molecular FormulaC23H11BrClF3O4
Molecular Weight523.69 g/mol
Exact Mass521.95
IUPAC Name[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate
SMILESO=C(Oc1ccc2c(=O)c(-c3ccc(Br)cc3)c(C(F)(F)F)oc2c1)c1cccc(Cl)c1
InChIInChI=1S/C23H11BrClF3O4/c24-14-6-4-12(5-7-14)19-20(29)17-9-8-16(11-18(17)32-21(19)23(26,27)28)31-22(30)13-2-1-3-15(25)10-13/h1-11H
InChIKeyCQLIOAVVXBKVEU-UHFFFAOYSA-N
XLogP7.11
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.69
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate
CID 2044468
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate
CID 110274725
[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate
CID 95398349
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
CID 110274424
[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate
CID 2024782
7-[(4-bromophenyl)methoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 3572340
[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 3701750
(2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 6973391
(2R)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 6973392
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate
CID 2036381
3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-(trifluoromethyl)chromen-4-one
CID 163123163
7-methoxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 746442

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate?
The IUPAC name of [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate (CID 95398549) is [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate.
What is the SMILES notation for [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate?
The canonical SMILES for [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate is O=C(Oc1ccc2c(=O)c(-c3ccc(Br)cc3)c(C(F)(F)F)oc2c1)c1cccc(Cl)c1.
What is the InChIKey of [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate?
The InChIKey is CQLIOAVVXBKVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11BrClF3O4/c24-14-6-4-12(5-7-14)19-20(29)17-9-8-16(11-18(17)32-21(19)23(26,27)28)31-22(30)13-2-1-3-15(25)10-13/h1-11H.
What are the key properties of [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate?
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate has a molecular weight of 523.69 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate is sourced from PubChem (CID 95398549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).